3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C22H24ClN5O2 — CID 59743107

IUPAC3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(CNc2ccc3c(Cl)n[nH]c(=O)c3c2)c1
InChIInChI=1S/C22H24ClN5O2/c23-20-18-7-6-17(13-19(18)22(30)27-26-20)25-14-15-4-3-5-16(12-15)21(29)24-8-11-28-9-1-2-10-28/h3-7,12-13,25H,1-2,8-11,14H2,(H,24,29)(H,27,30)
InChIKeySPPIPTIOIGMFFE-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.01
Rot. Bonds7

About 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 59743107) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID59743107
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(CNc2ccc3c(Cl)n[nH]c(=O)c3c2)c1
InChIInChI=1S/C22H24ClN5O2/c23-20-18-7-6-17(13-19(18)22(30)27-26-20)25-14-15-4-3-5-16(12-15)21(29)24-8-11-28-9-1-2-10-28/h3-7,12-13,25H,1-2,8-11,14H2,(H,24,29)(H,27,30)
InChIKeySPPIPTIOIGMFFE-UHFFFAOYSA-N
XLogP3.01
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
3-[(2,2-dimethylpropanoylamino)methyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 138647753
3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
CID 122029535
3-amino-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119834336
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
1-[(3-chlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)indazole-6-carboxamide
CID 53012821
3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
CID 118780768
3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
CID 123253179
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
4-chloro-3-(4-pyridin-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 90962718
2,4-dioxo-3-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-1H-quinazoline-7-carboxamide
CID 3241648

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 59743107) is 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1cccc(CNc2ccc3c(Cl)n[nH]c(=O)c3c2)c1.
What is the InChIKey of 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is SPPIPTIOIGMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-20-18-7-6-17(13-19(18)22(30)27-26-20)25-14-15-4-3-5-16(12-15)21(29)24-8-11-28-9-1-2-10-28/h3-7,12-13,25H,1-2,8-11,14H2,(H,24,29)(H,27,30).
What are the key properties of 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 425.92 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 59743107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).